2-[3-methoxycarbonyl-2-oxo-4-[2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetic acid

C19H23N3O8 — CID 21200229

IUPAC2-[3-methoxycarbonyl-2-oxo-4-[2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetic acid
SMILESCOC(=O)C1C(=O)N(CC(=O)O)CCN1C(=O)C(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H23N3O8/c1-12(20-19(28)30-11-13-6-4-3-5-7-13)16(25)22-9-8-21(10-14(23)24)17(26)15(22)18(27)29-2/h3-7,12,15H,8-11H2,1-2H3,(H,20,28)(H,23,24)
InChIKeyPKBAJOIQXWYYDC-UHFFFAOYSA-N
MW421.41 g/mol
LogP-0.40
Rot. Bonds7

About 2-[3-methoxycarbonyl-2-oxo-4-[2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetic acid

2-[3-methoxycarbonyl-2-oxo-4-[2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetic acid (PubChem CID 21200229) has the molecular formula C19H23N3O8 and a molecular weight of 421.41 g/mol. Its IUPAC name is 2-[3-methoxycarbonyl-2-oxo-4-[2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-methoxycarbonyl-2-oxo-4-[2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetic acid
PubChem CID21200229
Molecular FormulaC19H23N3O8
Molecular Weight421.41 g/mol
Exact Mass421.15
IUPAC Name2-[3-methoxycarbonyl-2-oxo-4-[2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetic acid
SMILESCOC(=O)C1C(=O)N(CC(=O)O)CCN1C(=O)C(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H23N3O8/c1-12(20-19(28)30-11-13-6-4-3-5-7-13)16(25)22-9-8-21(10-14(23)24)17(26)15(22)18(27)29-2/h3-7,12,15H,8-11H2,1-2H3,(H,20,28)(H,23,24)
InChIKeyPKBAJOIQXWYYDC-UHFFFAOYSA-N
XLogP-0.40
TPSA142.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
benzyl N-[(2S)-1-oxo-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-2-yl]carbamate
CID 44756126
benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 131632935
benzyl N-[(2S)-1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 25496967
(2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 6992428
[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]phosphonous acid
CID 22811652
benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate
CID 13291357
2-[(3S)-3-(3-aminopropyl)-4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxopiperazin-1-yl]acetic acid
CID 70048237
(2S)-1-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18611257
benzyl N-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate
CID 93481132
methyl (2S)-4-methyl-2-[(3S)-2-oxo-4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3-prop-2-enylpiperazin-1-yl]pentanoate
CID 10504668

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxycarbonyl-2-oxo-4-[2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[3-methoxycarbonyl-2-oxo-4-[2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetic acid (CID 21200229) is 2-[3-methoxycarbonyl-2-oxo-4-[2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-methoxycarbonyl-2-oxo-4-[2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-methoxycarbonyl-2-oxo-4-[2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetic acid is COC(=O)C1C(=O)N(CC(=O)O)CCN1C(=O)C(C)NC(=O)OCc1ccccc1.
What is the InChIKey of 2-[3-methoxycarbonyl-2-oxo-4-[2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetic acid?
The InChIKey is PKBAJOIQXWYYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O8/c1-12(20-19(28)30-11-13-6-4-3-5-7-13)16(25)22-9-8-21(10-14(23)24)17(26)15(22)18(27)29-2/h3-7,12,15H,8-11H2,1-2H3,(H,20,28)(H,23,24).
What are the key properties of 2-[3-methoxycarbonyl-2-oxo-4-[2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetic acid?
2-[3-methoxycarbonyl-2-oxo-4-[2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetic acid has a molecular weight of 421.41 g/mol, XLogP of -0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxycarbonyl-2-oxo-4-[2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 21200229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).